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On the Evaluation of the electron repulsion integrals

Quantum Physics 2023-01-05 v3 Mathematical Physics math.MP

Abstract

The electron repulsion integrals over the Slater-type orbitals with non-integer principal quantum numbers are considered. These integrals are useful in both non-relativistic and relativistic calculations of many-electron systems. They involve hyper-geometric functions. Due to the non-trivial structure of infinite series that are used to define them the hyper-geometric functions are practically difficult to compute. Convergence of their series are strictly depends on the values of parameters. Computational issues such as cancellation or round-off error emerge. Relationships free from hyper-geometric functions for expectation values of Coulomb potential (r211)\left(r_{21}^{-1}\right) are derived. These relationships are new and show that the complication coming from two-range nature of Laplace expansion for the Coulomb potential is removed. These integrals also form an initial condition for expectation values of a potential with arbitrary power. The electron repulsion integrals are expressed by finite series of power functions. The methodology given here for evaluation of electron repulsion integrals are adapted to multi-center integrals.

Keywords

Cite

@article{arxiv.2212.13911,
  title  = {On the Evaluation of the electron repulsion integrals},
  author = {A. Bağcı and Gustavo A. Aucar},
  journal= {arXiv preprint arXiv:2212.13911},
  year   = {2023}
}

Comments

10 pages 1 figure

R2 v1 2026-06-28T07:54:56.596Z